Compound information
- Natural Products
- ZC2485690
- Molecular Formula
- C24H24N6O2S
- Molecular Weight
- 460.168145008 g/mol
- Structure
-
- IUPAC Name
- N-(m-tolyl)-4-[2-(m-tolyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C24H24N6O2S/c1-16-5-3-7-18(13-16)22-27-30-21(31)15-20(26-24(30)33-22)28-9-11-29(12-10-28)23(32)25-19-8-4-6-17(2)14-19/h3-8,13-15H,9-12H2,1-2H3,(H,25,32)
- InChI Key
- ZNBPRAKIWZNMEV-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1
- Source
- ZINC000033257113
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.84 Å2 | LogP | 4.649 |
| LogS | -5.564 | LogD | 4.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.572 |
| HIA | 0.972 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -5.22 |
| MDCK | -5.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 98.796 |
| VD | 0.867 | Fu | 2.087 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.145 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.209 | CYP2B6 substrate | 0.436 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.772 |
| CYP2C9 substrate | 0.074 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.489 | CYP2E1 substrate | 0.312 |
| CYP3A4 inhibitor | 0.902 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.665 | CL | 4.356 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.48 | Hepatotoxicity | 0.713 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.861 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.421 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.285 | IGC50 | 4.312 |
| LC50FM | -4.468 | LC50DM | -4.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.657 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.887 | NR-Aromatase | 0.026 |
| NR-ER | 0.745 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.048 |
| SR-MMP | 0.263 | SR-p53 | 0.582 |
Similar covalent drugs
No similar covalent drugs found for this compound.